5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene

C21H23BrN2O2S — CID 174956679

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene
SMILESBrc1ccccc1.CC(C)(C)c1nc(N)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2S.C6H5Br/c1-15(2,3)13-12(20-14(16)17-13)7-9-4-5-10-11(6-9)19-8-18-10;7-6-4-2-1-3-5-6/h4-6H,7-8H2,1-3H3,(H2,16,17);1-5H
InChIKeyJAICSHLLIZBRSP-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.79
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene

5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene (PubChem CID 174956679) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene
PubChem CID174956679
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene
SMILESBrc1ccccc1.CC(C)(C)c1nc(N)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2S.C6H5Br/c1-15(2,3)13-12(20-14(16)17-13)7-9-4-5-10-11(6-9)19-8-18-10;7-6-4-2-1-3-5-6/h4-6H,7-8H2,1-3H3,(H2,16,17);1-5H
InChIKeyJAICSHLLIZBRSP-UHFFFAOYSA-N
XLogP5.79
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene (CID 174956679) is 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene is Brc1ccccc1.CC(C)(C)c1nc(N)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene?
The InChIKey is JAICSHLLIZBRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S.C6H5Br/c1-15(2,3)13-12(20-14(16)17-13)7-9-4-5-10-11(6-9)19-8-18-10;7-6-4-2-1-3-5-6/h4-6H,7-8H2,1-3H3,(H2,16,17);1-5H.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene?
5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene has a molecular weight of 447.40 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene is sourced from PubChem (CID 174956679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).